Dihydrogen Bonding vs Metal鈭捪?Interaction in Complexes between H2 and Metal Hydride

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• 作者：Ibon Alkorta ; Jose Elguero ; Mohammad Solimannejad ; S艂awomir J. Grabowski
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：January 20, 2011
• 年：2011
• 卷：115
• 期：2
• 页码：201-210
• 全文大小：300K
• 年卷期：v.115,no.2(January 20, 2011)
• ISSN：1520-5215

文摘

The complexes formed by hydrogen with metal hydrides (LiH, NaH, BeH₂, MgH₂, BH₃, AlH₃, Li₂H₂, Na₂H₂, Be₂H₄, and Mg₂H₄) have been theoretically studied at the MP2/aug-cc-pVTZ, MP2/aug-cc-pVQZ and CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVTZ levels of theory. The hydrogen molecule can act as a Lewis acid or base. In the first case, a dihydrogen bonded complex is obtained and in the second an interaction between the 蟽-bond of the hydrogen molecule and an empty orbital of the metal atoms is found. Quantum theory of atoms in molecules and natural bond orbitals methods have been applied to analyze the intermolecular interactions. Additionally, the cooperativity effects are analyzed for selected complexes with two H₂ molecules where both kinds of interactions exist simultaneously.